getCD: Calculate Chemical Descriptors using RCDK

In PaoloBnn/Retip: Retention Time Prediction for Metabolomics

Calculate Chemical Descriptors using RCDK

Description

Calculate Chemical Descriptors using RCDK

Usage

getCD(x)

Arguments

x	A dataframe with 3 mandatory column: "Name", "InChIKey", "SMILES".

Value

A dataframe with calculated CD. Some compund can be missing if smiles is incorect or if molecule returns error in CDK

Examples

# RP and HILIC are previusly loaded dataset from excel with
# Name, InChIKey, SMILES and Retention Time
descs <- getCD(RP)
descs <- getCD(HILIC)

PaoloBnn/Retip documentation built on June 8, 2024, 6:19 a.m.